4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride

C16H29Cl2N3OS — CID 119865360

IUPAC4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCC1CCCN(Cc2cccs2)C1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-17-8-2-7-16(20)18-11-14-5-3-9-19(12-14)13-15-6-4-10-21-15;;/h4,6,10,14,17H,2-3,5,7-9,11-13H2,1H3,(H,18,20);2*1H
InChIKeyUVGFZLKKWBDNGO-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.92
Rot. Bonds8

About 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride

4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride (PubChem CID 119865360) has the molecular formula C16H29Cl2N3OS and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
PubChem CID119865360
Molecular FormulaC16H29Cl2N3OS
Molecular Weight382.40 g/mol
Exact Mass381.14
IUPAC Name4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCC1CCCN(Cc2cccs2)C1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-17-8-2-7-16(20)18-11-14-5-3-9-19(12-14)13-15-6-4-10-21-15;;/h4,6,10,14,17H,2-3,5,7-9,11-13H2,1H3,(H,18,20);2*1H
InChIKeyUVGFZLKKWBDNGO-UHFFFAOYSA-N
XLogP2.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 119865435
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865348
3-(4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215262
2-propylsulfanyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]acetamide
CID 94819206
3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 120612729
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215225
1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 120503386
N-methyl-N-[2-oxo-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]ethyl]benzamide
CID 49214789
2-[methyl-[(3S)-thiolan-3-yl]amino]-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]acetamide
CID 98794620
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
The IUPAC name of 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride (CID 119865360) is 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride is CNCCCC(=O)NCC1CCCN(Cc2cccs2)C1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
The InChIKey is UVGFZLKKWBDNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.2ClH/c1-17-8-2-7-16(20)18-11-14-5-3-9-19(12-14)13-15-6-4-10-21-15;;/h4,6,10,14,17H,2-3,5,7-9,11-13H2,1H3,(H,18,20);2*1H.
What are the key properties of 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride?
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride has a molecular weight of 382.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119865360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).